On 5/22/13 9:12 PM, vigaryang wrote:
I have used the program "g_density" to generate the mass density profile and
the charge density profile of molecules at gas-liquid interface. My question is: Is the
center of mass/charge used by g_density to compute the the mass/charge density profile?
No, it is built from the coordinate origin outward. Note that there are
problems with g_density when using NPT and/or complex systems:
http://redmine.gromacs.org/issues/1168
The issue also has some useful information about how g_density works, which of
course can also be obtained from the code itself.
-Justin
I'm eager for the answer, because the reviewer of my submitted article ask me
for that question but I don't know how to reply. I have used google to search
for the answer, but I did not found.
I really appreciate you for the attention and consideration to this email.
Best regards,
Vigar Yang
Department of Chemical and Biological Engineering,
Zhejiang University,
Hangzhou, China
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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